bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride

C41H34Cl7N5O9S3 — CID 158307251

IUPACbis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride
SMILESCN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)Cl)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIInChI=1S/2C16H14Cl2N2O3S.C9H6Cl3NO3S/c2*1-20-14-8-7-12(9-13(14)16(17,18)15(20)21)24(22,23)19-10-11-5-3-2-4-6-11;1-13-7-3-2-5(17(12,15)16)4-6(7)9(10,11)8(13)14/h2*2-9,19H,10H2,1H3;2-4H,1H3
InChIKeyGNFQKIVGHKBSQH-UHFFFAOYSA-N
MW1085.12 g/mol
LogP7.76
Rot. Bonds9

About bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride

bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride (PubChem CID 158307251) has the molecular formula C41H34Cl7N5O9S3 and a molecular weight of 1085.12 g/mol. Its IUPAC name is bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride.

Molecular Properties

Compound Namebis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride
PubChem CID158307251
Molecular FormulaC41H34Cl7N5O9S3
Molecular Weight1085.12 g/mol
Exact Mass1080.93
IUPAC Namebis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride
SMILESCN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)Cl)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIInChI=1S/2C16H14Cl2N2O3S.C9H6Cl3NO3S/c2*1-20-14-8-7-12(9-13(14)16(17,18)15(20)21)24(22,23)19-10-11-5-3-2-4-6-11;1-13-7-3-2-5(17(12,15)16)4-6(7)9(10,11)8(13)14/h2*2-9,19H,10H2,1H3;2-4H,1H3
InChIKeyGNFQKIVGHKBSQH-UHFFFAOYSA-N
XLogP7.76
TPSA187.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.12
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);5-(4-benzylpiperidin-1-yl)sulfonyl-3,3-dichloro-1H-indol-2-one;3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride;3,3-dichloro-1-methyl-5-piperidin-1-ylsulfonylindol-2-one;3,3-dichloro-5-(4-phenylpiperidin-1-yl)sulfonyl-1H-indol-2-one;3,3-dichloro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-1H-indol-2-one
CID 173277825
N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
N-butyl-1,3,3-trimethyl-2-oxoindole-5-sulfonamide
CID 22582606
1,3,3-trimethyl-N-[2-(4-methylphenyl)ethyl]-2-oxoindole-5-sulfonamide
CID 22518795
N-(thiophen-2-ylmethyl)-4-[[(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]methyl]benzamide
CID 20903323
2-N,7-N-dibenzyl-9H-fluorene-2,7-disulfonamide
CID 1102995
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 110779553
N-benzyl-4-fluorobenzenesulfonamide
CID 835474

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride?
The IUPAC name of bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride (CID 158307251) is bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride.
What is the SMILES notation for bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride?
The canonical SMILES for bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride is CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)Cl)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21.CN1C(=O)C(Cl)(Cl)c2cc(S(=O)(=O)NCc3ccccc3)ccc21.
What is the InChIKey of bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride?
The InChIKey is GNFQKIVGHKBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14Cl2N2O3S.C9H6Cl3NO3S/c2*1-20-14-8-7-12(9-13(14)16(17,18)15(20)21)24(22,23)19-10-11-5-3-2-4-6-11;1-13-7-3-2-5(17(12,15)16)4-6(7)9(10,11)8(13)14/h2*2-9,19H,10H2,1H3;2-4H,1H3.
What are the key properties of bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride?
bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride has a molecular weight of 1085.12 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-3,3-dichloro-1-methyl-2-oxoindole-5-sulfonamide);3,3-dichloro-1-methyl-2-oxoindole-5-sulfonyl chloride is sourced from PubChem (CID 158307251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).